USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 236 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 ASN : amide:sc= -1.64 K(o=-1.6,f=-3.1) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.868 X(o=-0.87,f=-0.53) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.467 X(o=-0.47,f=-0.2) USER MOD Single : A 28 LYS NZ :NH3+ 160:sc= -1.3 (180deg=-2.2) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 32 THR OG1 : rot -140:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= -0.1 K(o=-0.1,f=-0.8) USER MOD Single : A 36 TYR OH : rot 0:sc= -0.427 USER MOD ----------------------------------------------------------------- ATOM 28 N GLY A 3 3.359 3.062 -4.380 1.00 4.21 N ATOM 29 CA GLY A 3 4.592 3.777 -4.657 1.00 31.43 C ATOM 30 C GLY A 3 5.769 2.844 -4.864 1.00 33.23 C ATOM 31 O GLY A 3 5.886 1.821 -4.188 1.00 70.25 O ATOM 0 HA2 GLY A 3 4.459 4.393 -5.547 1.00 31.43 H new ATOM 0 HA3 GLY A 3 4.810 4.454 -3.831 1.00 31.43 H new ATOM 35 N CYS A 4 6.642 3.195 -5.801 1.00 45.31 N ATOM 36 CA CYS A 4 7.815 2.382 -6.098 1.00 23.34 C ATOM 37 C CYS A 4 8.635 3.000 -7.227 1.00 32.12 C ATOM 38 O CYS A 4 9.803 3.352 -7.059 1.00 74.10 O ATOM 39 CB CYS A 4 7.393 0.961 -6.478 1.00 5.04 C ATOM 40 SG CYS A 4 7.868 -0.307 -5.258 1.00 40.43 S ATOM 0 H CYS A 4 6.559 4.038 -6.369 1.00 45.31 H new ATOM 0 HA CYS A 4 8.435 2.343 -5.202 1.00 23.34 H new ATOM 0 HB2 CYS A 4 6.311 0.937 -6.608 1.00 5.04 H new ATOM 0 HB3 CYS A 4 7.836 0.707 -7.441 1.00 5.04 H new ATOM 45 N PRO A 5 8.009 3.136 -8.406 1.00 25.14 N ATOM 46 CA PRO A 5 8.661 3.712 -9.585 1.00 41.44 C ATOM 47 C PRO A 5 8.913 5.209 -9.435 1.00 61.23 C ATOM 48 O PRO A 5 10.000 5.698 -9.741 1.00 44.22 O ATOM 49 CB PRO A 5 7.656 3.449 -10.710 1.00 1.54 C ATOM 50 CG PRO A 5 6.338 3.347 -10.023 1.00 51.31 C ATOM 51 CD PRO A 5 6.618 2.738 -8.677 1.00 60.13 C ATOM 0 HA PRO A 5 9.644 3.275 -9.762 1.00 41.44 H new ATOM 0 HB2 PRO A 5 7.660 4.257 -11.441 1.00 1.54 H new ATOM 0 HB3 PRO A 5 7.894 2.531 -11.248 1.00 1.54 H new ATOM 0 HG2 PRO A 5 5.876 4.328 -9.919 1.00 51.31 H new ATOM 0 HG3 PRO A 5 5.647 2.728 -10.595 1.00 51.31 H new ATOM 0 HD2 PRO A 5 5.936 3.116 -7.915 1.00 60.13 H new ATOM 0 HD3 PRO A 5 6.506 1.654 -8.695 1.00 60.13 H new ATOM 59 N TRP A 6 7.903 5.929 -8.963 1.00 14.41 N ATOM 60 CA TRP A 6 8.016 7.371 -8.772 1.00 13.00 C ATOM 61 C TRP A 6 7.765 7.749 -7.316 1.00 73.33 C ATOM 62 O TRP A 6 8.363 8.690 -6.798 1.00 41.41 O ATOM 63 CB TRP A 6 7.028 8.105 -9.680 1.00 10.50 C ATOM 64 CG TRP A 6 5.847 7.270 -10.072 1.00 63.21 C ATOM 65 CD1 TRP A 6 5.694 6.559 -11.228 1.00 52.33 C ATOM 66 CD2 TRP A 6 4.655 7.060 -9.308 1.00 74.34 C ATOM 67 NE1 TRP A 6 4.477 5.920 -11.229 1.00 44.14 N ATOM 68 CE2 TRP A 6 3.821 6.210 -10.062 1.00 43.35 C ATOM 69 CE3 TRP A 6 4.210 7.504 -8.060 1.00 42.55 C ATOM 70 CZ2 TRP A 6 2.571 5.800 -9.608 1.00 73.03 C ATOM 71 CZ3 TRP A 6 2.969 7.097 -7.611 1.00 73.43 C ATOM 72 CH2 TRP A 6 2.161 6.251 -8.383 1.00 71.20 C ATOM 0 H TRP A 6 6.996 5.539 -8.705 1.00 14.41 H new ATOM 0 HA TRP A 6 9.031 7.669 -9.035 1.00 13.00 H new ATOM 0 HB2 TRP A 6 6.676 9.003 -9.171 1.00 10.50 H new ATOM 0 HB3 TRP A 6 7.548 8.432 -10.581 1.00 10.50 H new ATOM 0 HD1 TRP A 6 6.422 6.507 -12.024 1.00 52.33 H new ATOM 0 HE1 TRP A 6 4.120 5.326 -11.978 1.00 44.14 H new ATOM 0 HE3 TRP A 6 4.826 8.154 -7.457 1.00 42.55 H new ATOM 0 HZ2 TRP A 6 1.947 5.149 -10.202 1.00 73.03 H new ATOM 0 HZ3 TRP A 6 2.615 7.436 -6.649 1.00 73.43 H new ATOM 0 HH2 TRP A 6 1.196 5.949 -8.004 1.00 71.20 H new ATOM 83 N ASN A 7 6.876 7.008 -6.662 1.00 23.22 N ATOM 84 CA ASN A 7 6.546 7.266 -5.265 1.00 5.21 C ATOM 85 C ASN A 7 7.435 6.446 -4.335 1.00 62.53 C ATOM 86 O ASN A 7 7.072 6.176 -3.191 1.00 1.02 O ATOM 87 CB ASN A 7 5.075 6.943 -4.999 1.00 12.24 C ATOM 88 CG ASN A 7 4.218 8.190 -4.898 1.00 41.41 C ATOM 89 OD1 ASN A 7 4.589 9.253 -5.396 1.00 51.52 O ATOM 90 ND2 ASN A 7 3.065 8.065 -4.251 1.00 41.52 N ATOM 0 H ASN A 7 6.372 6.225 -7.077 1.00 23.22 H new ATOM 0 HA ASN A 7 6.721 8.323 -5.066 1.00 5.21 H new ATOM 0 HB2 ASN A 7 4.695 6.308 -5.799 1.00 12.24 H new ATOM 0 HB3 ASN A 7 4.993 6.373 -4.074 1.00 12.24 H new ATOM 0 HD21 ASN A 7 2.446 8.870 -4.151 1.00 41.52 H new ATOM 0 HD22 ASN A 7 2.798 7.164 -3.854 1.00 41.52 H new ATOM 97 N ALA A 8 8.602 6.052 -4.836 1.00 34.21 N ATOM 98 CA ALA A 8 9.544 5.264 -4.050 1.00 55.40 C ATOM 99 C ALA A 8 9.800 5.910 -2.693 1.00 2.14 C ATOM 100 O ALA A 8 10.038 5.220 -1.701 1.00 70.11 O ATOM 101 CB ALA A 8 10.850 5.092 -4.810 1.00 62.11 C ATOM 0 H ALA A 8 8.917 6.266 -5.782 1.00 34.21 H new ATOM 0 HA ALA A 8 9.105 4.281 -3.878 1.00 55.40 H new ATOM 0 HB1 ALA A 8 11.544 4.502 -4.212 1.00 62.11 H new ATOM 0 HB2 ALA A 8 10.658 4.580 -5.753 1.00 62.11 H new ATOM 0 HB3 ALA A 8 11.286 6.071 -5.011 1.00 62.11 H new ATOM 107 N TYR A 9 9.751 7.237 -2.655 1.00 64.13 N ATOM 108 CA TYR A 9 9.982 7.976 -1.420 1.00 31.24 C ATOM 109 C TYR A 9 9.066 7.476 -0.307 1.00 34.21 C ATOM 110 O TYR A 9 9.404 7.556 0.873 1.00 3.53 O ATOM 111 CB TYR A 9 9.758 9.472 -1.646 1.00 22.10 C ATOM 112 CG TYR A 9 10.853 10.342 -1.071 1.00 64.34 C ATOM 113 CD1 TYR A 9 12.067 10.491 -1.731 1.00 1.11 C ATOM 114 CD2 TYR A 9 10.674 11.015 0.131 1.00 71.12 C ATOM 115 CE1 TYR A 9 13.071 11.284 -1.209 1.00 54.11 C ATOM 116 CE2 TYR A 9 11.671 11.811 0.659 1.00 4.34 C ATOM 117 CZ TYR A 9 12.868 11.942 -0.014 1.00 50.30 C ATOM 118 OH TYR A 9 13.865 12.734 0.508 1.00 13.34 O ATOM 0 H TYR A 9 9.553 7.823 -3.466 1.00 64.13 H new ATOM 0 HA TYR A 9 11.016 7.812 -1.117 1.00 31.24 H new ATOM 0 HB2 TYR A 9 9.680 9.661 -2.717 1.00 22.10 H new ATOM 0 HB3 TYR A 9 8.806 9.760 -1.201 1.00 22.10 H new ATOM 0 HD1 TYR A 9 12.228 9.978 -2.668 1.00 1.11 H new ATOM 0 HD2 TYR A 9 9.739 10.914 0.662 1.00 71.12 H new ATOM 0 HE1 TYR A 9 14.009 11.388 -1.734 1.00 54.11 H new ATOM 0 HE2 TYR A 9 11.515 12.328 1.594 1.00 4.34 H new ATOM 0 HH TYR A 9 13.562 13.127 1.353 1.00 13.34 H new ATOM 128 N GLU A 10 7.904 6.959 -0.694 1.00 34.44 N ATOM 129 CA GLU A 10 6.938 6.445 0.271 1.00 50.31 C ATOM 130 C GLU A 10 7.459 5.177 0.940 1.00 30.40 C ATOM 131 O GLU A 10 7.468 5.067 2.166 1.00 21.35 O ATOM 132 CB GLU A 10 5.600 6.161 -0.415 1.00 63.44 C ATOM 133 CG GLU A 10 4.610 5.418 0.466 1.00 62.32 C ATOM 134 CD GLU A 10 4.558 5.968 1.878 1.00 45.02 C ATOM 135 OE1 GLU A 10 4.197 7.152 2.041 1.00 43.12 O ATOM 136 OE2 GLU A 10 4.879 5.214 2.820 1.00 63.40 O ATOM 0 H GLU A 10 7.609 6.885 -1.668 1.00 34.44 H new ATOM 0 HA GLU A 10 6.790 7.205 1.038 1.00 50.31 H new ATOM 0 HB2 GLU A 10 5.156 7.105 -0.730 1.00 63.44 H new ATOM 0 HB3 GLU A 10 5.781 5.576 -1.317 1.00 63.44 H new ATOM 0 HG2 GLU A 10 3.617 5.477 0.020 1.00 62.32 H new ATOM 0 HG3 GLU A 10 4.881 4.363 0.501 1.00 62.32 H new ATOM 143 N CYS A 11 7.892 4.220 0.125 1.00 12.24 N ATOM 144 CA CYS A 11 8.414 2.958 0.636 1.00 14.30 C ATOM 145 C CYS A 11 9.753 3.167 1.336 1.00 4.20 C ATOM 146 O CYS A 11 10.141 2.385 2.204 1.00 34.31 O ATOM 147 CB CYS A 11 8.573 1.950 -0.503 1.00 72.24 C ATOM 148 SG CYS A 11 8.315 0.217 -0.004 1.00 62.01 S ATOM 0 H CYS A 11 7.892 4.295 -0.892 1.00 12.24 H new ATOM 0 HA CYS A 11 7.702 2.566 1.362 1.00 14.30 H new ATOM 0 HB2 CYS A 11 7.866 2.198 -1.295 1.00 72.24 H new ATOM 0 HB3 CYS A 11 9.573 2.050 -0.926 1.00 72.24 H new ATOM 153 N ASP A 12 10.456 4.227 0.952 1.00 12.45 N ATOM 154 CA ASP A 12 11.752 4.541 1.544 1.00 74.34 C ATOM 155 C ASP A 12 11.590 5.033 2.979 1.00 74.45 C ATOM 156 O ASP A 12 12.141 4.449 3.911 1.00 23.53 O ATOM 157 CB ASP A 12 12.475 5.597 0.708 1.00 44.53 C ATOM 158 CG ASP A 12 13.613 6.255 1.464 1.00 33.03 C ATOM 159 OD1 ASP A 12 14.570 5.543 1.832 1.00 62.22 O ATOM 160 OD2 ASP A 12 13.545 7.482 1.690 1.00 61.33 O ATOM 0 H ASP A 12 10.151 4.883 0.234 1.00 12.45 H new ATOM 0 HA ASP A 12 12.348 3.629 1.558 1.00 74.34 H new ATOM 0 HB2 ASP A 12 12.865 5.134 -0.199 1.00 44.53 H new ATOM 0 HB3 ASP A 12 11.762 6.360 0.395 1.00 44.53 H new ATOM 165 N ARG A 13 10.831 6.110 3.147 1.00 14.50 N ATOM 166 CA ARG A 13 10.598 6.682 4.468 1.00 41.32 C ATOM 167 C ARG A 13 9.971 5.653 5.403 1.00 31.32 C ATOM 168 O ARG A 13 10.075 5.764 6.625 1.00 32.03 O ATOM 169 CB ARG A 13 9.692 7.911 4.363 1.00 62.51 C ATOM 170 CG ARG A 13 10.362 9.108 3.709 1.00 65.43 C ATOM 171 CD ARG A 13 10.217 10.361 4.558 1.00 72.41 C ATOM 172 NE ARG A 13 11.357 11.261 4.405 1.00 33.25 N ATOM 173 CZ ARG A 13 11.405 12.480 4.930 1.00 5.11 C ATOM 174 NH1 ARG A 13 10.384 12.942 5.638 1.00 1.20 N ATOM 175 NH2 ARG A 13 12.478 13.240 4.747 1.00 30.15 N ATOM 0 H ARG A 13 10.367 6.605 2.385 1.00 14.50 H new ATOM 0 HA ARG A 13 11.561 6.983 4.881 1.00 41.32 H new ATOM 0 HB2 ARG A 13 8.801 7.647 3.793 1.00 62.51 H new ATOM 0 HB3 ARG A 13 9.359 8.193 5.362 1.00 62.51 H new ATOM 0 HG2 ARG A 13 11.419 8.894 3.552 1.00 65.43 H new ATOM 0 HG3 ARG A 13 9.923 9.280 2.726 1.00 65.43 H new ATOM 0 HD2 ARG A 13 9.302 10.884 4.279 1.00 72.41 H new ATOM 0 HD3 ARG A 13 10.116 10.079 5.606 1.00 72.41 H new ATOM 0 HE ARG A 13 12.160 10.936 3.866 1.00 33.25 H new ATOM 0 HH11 ARG A 13 9.558 12.361 5.781 1.00 1.20 H new ATOM 0 HH12 ARG A 13 10.424 13.879 6.040 1.00 1.20 H new ATOM 0 HH21 ARG A 13 13.266 12.888 4.203 1.00 30.15 H new ATOM 0 HH22 ARG A 13 12.515 14.176 5.150 1.00 30.15 H new ATOM 189 N HIS A 14 9.319 4.651 4.821 1.00 41.11 N ATOM 190 CA HIS A 14 8.675 3.601 5.602 1.00 11.43 C ATOM 191 C HIS A 14 9.682 2.906 6.513 1.00 64.02 C ATOM 192 O HIS A 14 9.397 2.634 7.679 1.00 14.24 O ATOM 193 CB HIS A 14 8.016 2.579 4.676 1.00 31.33 C ATOM 194 CG HIS A 14 7.330 1.465 5.406 1.00 70.23 C ATOM 195 ND1 HIS A 14 5.971 1.441 5.637 1.00 52.30 N ATOM 196 CD2 HIS A 14 7.823 0.330 5.955 1.00 3.41 C ATOM 197 CE1 HIS A 14 5.658 0.342 6.299 1.00 70.53 C ATOM 198 NE2 HIS A 14 6.764 -0.350 6.504 1.00 63.22 N ATOM 0 H HIS A 14 9.223 4.544 3.811 1.00 41.11 H new ATOM 0 HA HIS A 14 7.908 4.063 6.224 1.00 11.43 H new ATOM 0 HB2 HIS A 14 7.290 3.089 4.043 1.00 31.33 H new ATOM 0 HB3 HIS A 14 8.774 2.157 4.016 1.00 31.33 H new ATOM 0 HD2 HIS A 14 8.857 0.018 5.960 1.00 3.41 H new ATOM 0 HE1 HIS A 14 4.666 0.058 6.618 1.00 70.53 H new ATOM 0 HE2 HIS A 14 6.822 -1.244 6.991 1.00 63.22 H new ATOM 206 N CYS A 15 10.862 2.620 5.972 1.00 20.42 N ATOM 207 CA CYS A 15 11.912 1.955 6.734 1.00 31.24 C ATOM 208 C CYS A 15 12.812 2.975 7.426 1.00 54.33 C ATOM 209 O CYS A 15 13.314 2.733 8.523 1.00 1.42 O ATOM 210 CB CYS A 15 12.748 1.060 5.817 1.00 21.14 C ATOM 211 SG CYS A 15 11.789 -0.233 4.964 1.00 2.21 S ATOM 0 H CYS A 15 11.115 2.839 5.008 1.00 20.42 H new ATOM 0 HA CYS A 15 11.437 1.339 7.498 1.00 31.24 H new ATOM 0 HB2 CYS A 15 13.242 1.683 5.071 1.00 21.14 H new ATOM 0 HB3 CYS A 15 13.533 0.586 6.407 1.00 21.14 H new ATOM 216 N VAL A 16 13.010 4.118 6.775 1.00 21.54 N ATOM 217 CA VAL A 16 13.848 5.176 7.327 1.00 35.21 C ATOM 218 C VAL A 16 13.430 5.520 8.753 1.00 63.14 C ATOM 219 O VAL A 16 14.254 5.931 9.569 1.00 3.23 O ATOM 220 CB VAL A 16 13.784 6.450 6.464 1.00 72.33 C ATOM 221 CG1 VAL A 16 14.652 7.545 7.063 1.00 44.21 C ATOM 222 CG2 VAL A 16 14.206 6.145 5.034 1.00 14.51 C ATOM 0 H VAL A 16 12.602 4.334 5.866 1.00 21.54 H new ATOM 0 HA VAL A 16 14.871 4.800 7.332 1.00 35.21 H new ATOM 0 HB VAL A 16 12.754 6.806 6.447 1.00 72.33 H new ATOM 0 HG11 VAL A 16 14.594 8.437 6.439 1.00 44.21 H new ATOM 0 HG12 VAL A 16 14.299 7.780 8.067 1.00 44.21 H new ATOM 0 HG13 VAL A 16 15.686 7.204 7.112 1.00 44.21 H new ATOM 0 HG21 VAL A 16 14.155 7.056 4.437 1.00 14.51 H new ATOM 0 HG22 VAL A 16 15.228 5.765 5.029 1.00 14.51 H new ATOM 0 HG23 VAL A 16 13.538 5.396 4.610 1.00 14.51 H new ATOM 232 N SER A 17 12.145 5.348 9.045 1.00 41.21 N ATOM 233 CA SER A 17 11.617 5.644 10.372 1.00 71.44 C ATOM 234 C SER A 17 11.990 4.545 11.362 1.00 23.11 C ATOM 235 O SER A 17 12.292 4.816 12.524 1.00 11.45 O ATOM 236 CB SER A 17 10.096 5.800 10.315 1.00 20.40 C ATOM 237 OG SER A 17 9.509 5.534 11.577 1.00 32.20 O ATOM 0 H SER A 17 11.450 5.005 8.381 1.00 41.21 H new ATOM 0 HA SER A 17 12.059 6.581 10.712 1.00 71.44 H new ATOM 0 HB2 SER A 17 9.843 6.812 9.998 1.00 20.40 H new ATOM 0 HB3 SER A 17 9.685 5.120 9.569 1.00 20.40 H new ATOM 0 HG SER A 17 8.537 5.642 11.515 1.00 32.20 H new ATOM 243 N LYS A 18 11.968 3.302 10.893 1.00 31.12 N ATOM 244 CA LYS A 18 12.305 2.160 11.735 1.00 73.01 C ATOM 245 C LYS A 18 13.781 2.182 12.116 1.00 4.14 C ATOM 246 O LYS A 18 14.148 1.836 13.239 1.00 52.22 O ATOM 247 CB LYS A 18 11.973 0.852 11.012 1.00 3.33 C ATOM 248 CG LYS A 18 10.522 0.429 11.156 1.00 33.00 C ATOM 249 CD LYS A 18 9.694 0.861 9.958 1.00 54.24 C ATOM 250 CE LYS A 18 8.803 -0.267 9.460 1.00 54.42 C ATOM 251 NZ LYS A 18 7.502 -0.307 10.184 1.00 52.53 N ATOM 0 H LYS A 18 11.720 3.060 9.934 1.00 31.12 H new ATOM 0 HA LYS A 18 11.712 2.225 12.647 1.00 73.01 H new ATOM 0 HB2 LYS A 18 12.207 0.962 9.953 1.00 3.33 H new ATOM 0 HB3 LYS A 18 12.614 0.060 11.399 1.00 3.33 H new ATOM 0 HG2 LYS A 18 10.467 -0.654 11.266 1.00 33.00 H new ATOM 0 HG3 LYS A 18 10.104 0.863 12.064 1.00 33.00 H new ATOM 0 HD2 LYS A 18 9.079 1.719 10.230 1.00 54.24 H new ATOM 0 HD3 LYS A 18 10.356 1.185 9.155 1.00 54.24 H new ATOM 0 HE2 LYS A 18 8.621 -0.142 8.393 1.00 54.42 H new ATOM 0 HE3 LYS A 18 9.318 -1.219 9.586 1.00 54.42 H new ATOM 0 HZ1 LYS A 18 6.924 -1.089 9.816 1.00 52.53 H new ATOM 0 HZ2 LYS A 18 7.674 -0.452 11.199 1.00 52.53 H new ATOM 0 HZ3 LYS A 18 6.999 0.592 10.043 1.00 52.53 H new ATOM 265 N GLY A 19 14.625 2.593 11.175 1.00 65.13 N ATOM 266 CA GLY A 19 16.052 2.654 11.433 1.00 63.34 C ATOM 267 C GLY A 19 16.878 2.318 10.207 1.00 50.14 C ATOM 268 O GLY A 19 17.921 2.927 9.966 1.00 30.33 O ATOM 0 H GLY A 19 14.346 2.885 10.238 1.00 65.13 H new ATOM 0 HA2 GLY A 19 16.313 3.654 11.780 1.00 63.34 H new ATOM 0 HA3 GLY A 19 16.303 1.962 12.237 1.00 63.34 H new ATOM 272 N TYR A 20 16.412 1.346 9.430 1.00 44.32 N ATOM 273 CA TYR A 20 17.117 0.928 8.224 1.00 23.30 C ATOM 274 C TYR A 20 17.408 2.122 7.320 1.00 11.14 C ATOM 275 O TYR A 20 16.926 3.230 7.560 1.00 23.12 O ATOM 276 CB TYR A 20 16.295 -0.114 7.463 1.00 41.40 C ATOM 277 CG TYR A 20 15.828 -1.265 8.325 1.00 4.31 C ATOM 278 CD1 TYR A 20 16.714 -2.253 8.738 1.00 41.32 C ATOM 279 CD2 TYR A 20 14.502 -1.365 8.726 1.00 21.13 C ATOM 280 CE1 TYR A 20 16.292 -3.307 9.525 1.00 3.30 C ATOM 281 CE2 TYR A 20 14.072 -2.415 9.515 1.00 53.44 C ATOM 282 CZ TYR A 20 14.970 -3.383 9.911 1.00 4.02 C ATOM 283 OH TYR A 20 14.545 -4.431 10.695 1.00 2.23 O ATOM 0 H TYR A 20 15.550 0.833 9.614 1.00 44.32 H new ATOM 0 HA TYR A 20 18.066 0.484 8.525 1.00 23.30 H new ATOM 0 HB2 TYR A 20 15.426 0.373 7.021 1.00 41.40 H new ATOM 0 HB3 TYR A 20 16.893 -0.506 6.641 1.00 41.40 H new ATOM 0 HD1 TYR A 20 17.750 -2.196 8.439 1.00 41.32 H new ATOM 0 HD2 TYR A 20 13.795 -0.610 8.416 1.00 21.13 H new ATOM 0 HE1 TYR A 20 16.993 -4.067 9.836 1.00 3.30 H new ATOM 0 HE2 TYR A 20 13.038 -2.477 9.820 1.00 53.44 H new ATOM 0 HH TYR A 20 13.587 -4.335 10.878 1.00 2.23 H new ATOM 293 N THR A 21 18.200 1.889 6.278 1.00 33.33 N ATOM 294 CA THR A 21 18.556 2.943 5.338 1.00 42.52 C ATOM 295 C THR A 21 17.334 3.429 4.567 1.00 70.22 C ATOM 296 O THR A 21 17.256 4.593 4.177 1.00 13.02 O ATOM 297 CB THR A 21 19.624 2.466 4.336 1.00 25.33 C ATOM 298 OG1 THR A 21 20.113 3.575 3.575 1.00 50.45 O ATOM 299 CG2 THR A 21 19.054 1.412 3.399 1.00 45.14 C ATOM 0 H THR A 21 18.607 0.978 6.064 1.00 33.33 H new ATOM 0 HA THR A 21 18.962 3.766 5.926 1.00 42.52 H new ATOM 0 HB THR A 21 20.446 2.023 4.898 1.00 25.33 H new ATOM 0 HG1 THR A 21 20.793 3.263 2.942 1.00 50.45 H new ATOM 0 HG21 THR A 21 19.826 1.090 2.700 1.00 45.14 H new ATOM 0 HG22 THR A 21 18.711 0.556 3.980 1.00 45.14 H new ATOM 0 HG23 THR A 21 18.216 1.833 2.844 1.00 45.14 H new ATOM 307 N GLY A 22 16.380 2.528 4.350 1.00 23.22 N ATOM 308 CA GLY A 22 15.174 2.884 3.627 1.00 52.13 C ATOM 309 C GLY A 22 14.657 1.748 2.767 1.00 53.14 C ATOM 310 O GLY A 22 15.435 0.949 2.247 1.00 10.25 O ATOM 0 H GLY A 22 16.422 1.558 4.662 1.00 23.22 H new ATOM 0 HA2 GLY A 22 14.402 3.178 4.338 1.00 52.13 H new ATOM 0 HA3 GLY A 22 15.374 3.751 2.997 1.00 52.13 H new ATOM 314 N GLY A 23 13.338 1.674 2.617 1.00 55.35 N ATOM 315 CA GLY A 23 12.740 0.623 1.814 1.00 12.03 C ATOM 316 C GLY A 23 12.622 1.006 0.352 1.00 35.43 C ATOM 317 O GLY A 23 11.915 1.952 0.007 1.00 64.32 O ATOM 0 H GLY A 23 12.673 2.323 3.037 1.00 55.35 H new ATOM 0 HA2 GLY A 23 13.340 -0.283 1.902 1.00 12.03 H new ATOM 0 HA3 GLY A 23 11.750 0.389 2.206 1.00 12.03 H new ATOM 321 N ASN A 24 13.316 0.269 -0.509 1.00 24.04 N ATOM 322 CA ASN A 24 13.288 0.538 -1.942 1.00 33.23 C ATOM 323 C ASN A 24 12.756 -0.668 -2.711 1.00 3.21 C ATOM 324 O ASN A 24 12.736 -1.786 -2.197 1.00 33.55 O ATOM 325 CB ASN A 24 14.688 0.899 -2.442 1.00 13.40 C ATOM 326 CG ASN A 24 15.509 1.619 -1.390 1.00 44.43 C ATOM 327 OD1 ASN A 24 16.651 1.249 -1.118 1.00 24.13 O ATOM 328 ND2 ASN A 24 14.930 2.655 -0.794 1.00 21.34 N ATOM 0 H ASN A 24 13.905 -0.519 -0.239 1.00 24.04 H new ATOM 0 HA ASN A 24 12.619 1.381 -2.115 1.00 33.23 H new ATOM 0 HB2 ASN A 24 15.208 -0.010 -2.746 1.00 13.40 H new ATOM 0 HB3 ASN A 24 14.604 1.529 -3.327 1.00 13.40 H new ATOM 0 HD21 ASN A 24 15.434 3.179 -0.079 1.00 21.34 H new ATOM 0 HD22 ASN A 24 13.981 2.926 -1.051 1.00 21.34 H new ATOM 335 N CYS A 25 12.327 -0.432 -3.946 1.00 65.44 N ATOM 336 CA CYS A 25 11.796 -1.498 -4.788 1.00 11.41 C ATOM 337 C CYS A 25 12.839 -1.963 -5.800 1.00 52.21 C ATOM 338 O CYS A 25 13.680 -1.181 -6.244 1.00 22.13 O ATOM 339 CB CYS A 25 10.539 -1.020 -5.517 1.00 74.43 C ATOM 340 SG CYS A 25 9.298 -0.245 -4.431 1.00 60.44 S ATOM 0 H CYS A 25 12.337 0.488 -4.386 1.00 65.44 H new ATOM 0 HA CYS A 25 11.538 -2.341 -4.146 1.00 11.41 H new ATOM 0 HB2 CYS A 25 10.829 -0.305 -6.288 1.00 74.43 H new ATOM 0 HB3 CYS A 25 10.082 -1.869 -6.025 1.00 74.43 H new ATOM 345 N ARG A 26 12.776 -3.240 -6.161 1.00 24.31 N ATOM 346 CA ARG A 26 13.715 -3.810 -7.120 1.00 23.23 C ATOM 347 C ARG A 26 13.057 -4.925 -7.928 1.00 44.53 C ATOM 348 O ARG A 26 11.905 -5.283 -7.688 1.00 42.51 O ATOM 349 CB ARG A 26 14.950 -4.351 -6.397 1.00 22.03 C ATOM 350 CG ARG A 26 15.889 -3.264 -5.899 1.00 21.31 C ATOM 351 CD ARG A 26 16.566 -2.541 -7.053 1.00 31.22 C ATOM 352 NE ARG A 26 17.930 -3.015 -7.271 1.00 1.12 N ATOM 353 CZ ARG A 26 18.647 -2.719 -8.349 1.00 61.43 C ATOM 354 NH1 ARG A 26 18.132 -1.955 -9.303 1.00 24.23 N ATOM 355 NH2 ARG A 26 19.882 -3.188 -8.475 1.00 60.24 N ATOM 0 H ARG A 26 12.085 -3.900 -5.804 1.00 24.31 H new ATOM 0 HA ARG A 26 14.021 -3.019 -7.805 1.00 23.23 H new ATOM 0 HB2 ARG A 26 14.628 -4.957 -5.550 1.00 22.03 H new ATOM 0 HB3 ARG A 26 15.496 -5.010 -7.072 1.00 22.03 H new ATOM 0 HG2 ARG A 26 15.331 -2.547 -5.297 1.00 21.31 H new ATOM 0 HG3 ARG A 26 16.646 -3.705 -5.250 1.00 21.31 H new ATOM 0 HD2 ARG A 26 15.983 -2.684 -7.963 1.00 31.22 H new ATOM 0 HD3 ARG A 26 16.582 -1.470 -6.850 1.00 31.22 H new ATOM 0 HE ARG A 26 18.355 -3.606 -6.556 1.00 1.12 H new ATOM 0 HH11 ARG A 26 17.183 -1.593 -9.210 1.00 24.23 H new ATOM 0 HH12 ARG A 26 18.685 -1.729 -10.130 1.00 24.23 H new ATOM 0 HH21 ARG A 26 20.281 -3.776 -7.744 1.00 60.24 H new ATOM 0 HH22 ARG A 26 20.432 -2.960 -9.303 1.00 60.24 H new ATOM 369 N GLY A 27 13.799 -5.469 -8.889 1.00 14.13 N ATOM 370 CA GLY A 27 13.271 -6.536 -9.718 1.00 54.04 C ATOM 371 C GLY A 27 13.603 -7.911 -9.175 1.00 35.43 C ATOM 372 O GLY A 27 13.878 -8.839 -9.936 1.00 50.23 O ATOM 0 H GLY A 27 14.755 -5.190 -9.107 1.00 14.13 H new ATOM 0 HA2 GLY A 27 12.189 -6.431 -9.794 1.00 54.04 H new ATOM 0 HA3 GLY A 27 13.673 -6.441 -10.727 1.00 54.04 H new ATOM 376 N LYS A 28 13.578 -8.045 -7.853 1.00 24.00 N ATOM 377 CA LYS A 28 13.879 -9.317 -7.206 1.00 43.24 C ATOM 378 C LYS A 28 13.044 -10.443 -7.806 1.00 71.22 C ATOM 379 O LYS A 28 13.484 -11.592 -7.863 1.00 50.14 O ATOM 380 CB LYS A 28 13.620 -9.221 -5.701 1.00 60.12 C ATOM 381 CG LYS A 28 12.310 -8.537 -5.352 1.00 74.10 C ATOM 382 CD LYS A 28 12.533 -7.106 -4.892 1.00 73.11 C ATOM 383 CE LYS A 28 12.755 -7.032 -3.389 1.00 43.03 C ATOM 384 NZ LYS A 28 11.512 -7.337 -2.629 1.00 13.32 N ATOM 0 H LYS A 28 13.352 -7.288 -7.208 1.00 24.00 H new ATOM 0 HA LYS A 28 14.933 -9.541 -7.373 1.00 43.24 H new ATOM 0 HB2 LYS A 28 13.621 -10.225 -5.276 1.00 60.12 H new ATOM 0 HB3 LYS A 28 14.440 -8.676 -5.234 1.00 60.12 H new ATOM 0 HG2 LYS A 28 11.653 -8.542 -6.222 1.00 74.10 H new ATOM 0 HG3 LYS A 28 11.804 -9.098 -4.566 1.00 74.10 H new ATOM 0 HD2 LYS A 28 13.396 -6.687 -5.409 1.00 73.11 H new ATOM 0 HD3 LYS A 28 11.671 -6.497 -5.164 1.00 73.11 H new ATOM 0 HE2 LYS A 28 13.537 -7.735 -3.103 1.00 43.03 H new ATOM 0 HE3 LYS A 28 13.108 -6.036 -3.123 1.00 43.03 H new ATOM 0 HZ1 LYS A 28 11.758 -7.609 -1.656 1.00 13.32 H new ATOM 0 HZ2 LYS A 28 10.902 -6.495 -2.609 1.00 13.32 H new ATOM 0 HZ3 LYS A 28 11.007 -8.120 -3.090 1.00 13.32 H new ATOM 398 N ILE A 29 11.839 -10.107 -8.253 1.00 13.51 N ATOM 399 CA ILE A 29 10.944 -11.090 -8.851 1.00 10.23 C ATOM 400 C ILE A 29 9.977 -10.430 -9.828 1.00 71.41 C ATOM 401 O ILE A 29 9.700 -10.967 -10.901 1.00 23.41 O ATOM 402 CB ILE A 29 10.137 -11.843 -7.777 1.00 11.23 C ATOM 403 CG1 ILE A 29 9.569 -10.859 -6.751 1.00 60.43 C ATOM 404 CG2 ILE A 29 11.009 -12.885 -7.093 1.00 31.13 C ATOM 405 CD1 ILE A 29 8.777 -11.526 -5.649 1.00 30.34 C ATOM 0 H ILE A 29 11.460 -9.161 -8.212 1.00 13.51 H new ATOM 0 HA ILE A 29 11.571 -11.802 -9.389 1.00 10.23 H new ATOM 0 HB ILE A 29 9.305 -12.355 -8.261 1.00 11.23 H new ATOM 0 HG12 ILE A 29 10.390 -10.295 -6.307 1.00 60.43 H new ATOM 0 HG13 ILE A 29 8.929 -10.141 -7.264 1.00 60.43 H new ATOM 0 HG21 ILE A 29 10.425 -13.409 -6.337 1.00 31.13 H new ATOM 0 HG22 ILE A 29 11.369 -13.600 -7.833 1.00 31.13 H new ATOM 0 HG23 ILE A 29 11.859 -12.394 -6.619 1.00 31.13 H new ATOM 0 HD11 ILE A 29 8.405 -10.769 -4.959 1.00 30.34 H new ATOM 0 HD12 ILE A 29 7.936 -12.067 -6.082 1.00 30.34 H new ATOM 0 HD13 ILE A 29 9.419 -12.224 -5.111 1.00 30.34 H new ATOM 417 N ARG A 30 9.467 -9.263 -9.451 1.00 2.44 N ATOM 418 CA ARG A 30 8.531 -8.529 -10.294 1.00 43.00 C ATOM 419 C ARG A 30 8.182 -7.180 -9.673 1.00 13.14 C ATOM 420 O ARG A 30 7.014 -6.888 -9.417 1.00 32.33 O ATOM 421 CB ARG A 30 7.257 -9.348 -10.511 1.00 45.12 C ATOM 422 CG ARG A 30 6.566 -9.060 -11.834 1.00 2.32 C ATOM 423 CD ARG A 30 6.985 -10.051 -12.909 1.00 15.25 C ATOM 424 NE ARG A 30 5.886 -10.370 -13.816 1.00 51.24 N ATOM 425 CZ ARG A 30 5.958 -11.304 -14.758 1.00 20.55 C ATOM 426 NH1 ARG A 30 7.071 -12.009 -14.913 1.00 55.21 N ATOM 427 NH2 ARG A 30 4.916 -11.537 -15.545 1.00 54.40 N ATOM 0 H ARG A 30 9.686 -8.805 -8.567 1.00 2.44 H new ATOM 0 HA ARG A 30 9.010 -8.353 -11.257 1.00 43.00 H new ATOM 0 HB2 ARG A 30 7.504 -10.408 -10.463 1.00 45.12 H new ATOM 0 HB3 ARG A 30 6.562 -9.146 -9.696 1.00 45.12 H new ATOM 0 HG2 ARG A 30 5.485 -9.104 -11.698 1.00 2.32 H new ATOM 0 HG3 ARG A 30 6.806 -8.047 -12.158 1.00 2.32 H new ATOM 0 HD2 ARG A 30 7.817 -9.638 -13.479 1.00 15.25 H new ATOM 0 HD3 ARG A 30 7.344 -10.966 -12.438 1.00 15.25 H new ATOM 0 HE ARG A 30 5.015 -9.847 -13.721 1.00 51.24 H new ATOM 0 HH11 ARG A 30 7.874 -11.834 -14.308 1.00 55.21 H new ATOM 0 HH12 ARG A 30 7.124 -12.726 -15.637 1.00 55.21 H new ATOM 0 HH21 ARG A 30 4.058 -10.999 -15.427 1.00 54.40 H new ATOM 0 HH22 ARG A 30 4.973 -12.254 -16.268 1.00 54.40 H new ATOM 441 N GLN A 31 9.202 -6.363 -9.433 1.00 11.45 N ATOM 442 CA GLN A 31 9.002 -5.045 -8.840 1.00 31.51 C ATOM 443 C GLN A 31 8.401 -5.163 -7.443 1.00 55.53 C ATOM 444 O GLN A 31 7.198 -4.973 -7.255 1.00 4.42 O ATOM 445 CB GLN A 31 8.093 -4.195 -9.730 1.00 23.33 C ATOM 446 CG GLN A 31 8.851 -3.228 -10.625 1.00 12.34 C ATOM 447 CD GLN A 31 8.673 -1.782 -10.204 1.00 34.20 C ATOM 448 OE1 GLN A 31 8.781 -1.449 -9.023 1.00 63.35 O ATOM 449 NE2 GLN A 31 8.397 -0.914 -11.170 1.00 44.21 N ATOM 0 H GLN A 31 10.175 -6.590 -9.640 1.00 11.45 H new ATOM 0 HA GLN A 31 9.974 -4.559 -8.757 1.00 31.51 H new ATOM 0 HB2 GLN A 31 7.488 -4.854 -10.352 1.00 23.33 H new ATOM 0 HB3 GLN A 31 7.405 -3.631 -9.100 1.00 23.33 H new ATOM 0 HG2 GLN A 31 9.912 -3.479 -10.609 1.00 12.34 H new ATOM 0 HG3 GLN A 31 8.510 -3.348 -11.654 1.00 12.34 H new ATOM 0 HE21 GLN A 31 8.317 -1.234 -12.135 1.00 44.21 H new ATOM 0 HE22 GLN A 31 8.265 0.073 -10.947 1.00 44.21 H new ATOM 458 N THR A 32 9.244 -5.477 -6.465 1.00 64.03 N ATOM 459 CA THR A 32 8.796 -5.621 -5.086 1.00 23.10 C ATOM 460 C THR A 32 9.608 -4.734 -4.149 1.00 21.53 C ATOM 461 O THR A 32 10.790 -4.482 -4.385 1.00 21.13 O ATOM 462 CB THR A 32 8.901 -7.083 -4.611 1.00 3.41 C ATOM 463 OG1 THR A 32 8.219 -7.946 -5.527 1.00 50.23 O ATOM 464 CG2 THR A 32 8.309 -7.243 -3.219 1.00 4.12 C ATOM 0 H THR A 32 10.242 -5.637 -6.603 1.00 64.03 H new ATOM 0 HA THR A 32 7.751 -5.312 -5.059 1.00 23.10 H new ATOM 0 HB THR A 32 9.956 -7.355 -4.574 1.00 3.41 H new ATOM 0 HG1 THR A 32 7.738 -8.638 -5.028 1.00 50.23 H new ATOM 0 HG21 THR A 32 8.394 -8.283 -2.905 1.00 4.12 H new ATOM 0 HG22 THR A 32 8.850 -6.607 -2.518 1.00 4.12 H new ATOM 0 HG23 THR A 32 7.258 -6.954 -3.235 1.00 4.12 H new ATOM 472 N CYS A 33 8.967 -4.264 -3.084 1.00 23.22 N ATOM 473 CA CYS A 33 9.630 -3.405 -2.110 1.00 33.33 C ATOM 474 C CYS A 33 10.445 -4.233 -1.120 1.00 42.05 C ATOM 475 O CYS A 33 10.130 -5.394 -0.858 1.00 21.14 O ATOM 476 CB CYS A 33 8.598 -2.562 -1.357 1.00 63.14 C ATOM 477 SG CYS A 33 8.624 -0.793 -1.792 1.00 65.21 S ATOM 0 H CYS A 33 7.989 -4.464 -2.874 1.00 23.22 H new ATOM 0 HA CYS A 33 10.308 -2.743 -2.649 1.00 33.33 H new ATOM 0 HB2 CYS A 33 7.603 -2.960 -1.558 1.00 63.14 H new ATOM 0 HB3 CYS A 33 8.772 -2.665 -0.286 1.00 63.14 H new ATOM 482 N HIS A 34 11.495 -3.627 -0.575 1.00 21.23 N ATOM 483 CA HIS A 34 12.356 -4.307 0.386 1.00 31.35 C ATOM 484 C HIS A 34 13.152 -3.300 1.211 1.00 72.01 C ATOM 485 O HIS A 34 13.522 -2.234 0.719 1.00 41.31 O ATOM 486 CB HIS A 34 13.309 -5.260 -0.336 1.00 4.33 C ATOM 487 CG HIS A 34 13.926 -6.286 0.564 1.00 22.01 C ATOM 488 ND1 HIS A 34 13.329 -6.722 1.728 1.00 25.50 N ATOM 489 CD2 HIS A 34 15.093 -6.964 0.464 1.00 24.12 C ATOM 490 CE1 HIS A 34 14.104 -7.623 2.306 1.00 33.41 C ATOM 491 NE2 HIS A 34 15.180 -7.789 1.559 1.00 43.41 N ATOM 0 H HIS A 34 11.770 -2.667 -0.782 1.00 21.23 H new ATOM 0 HA HIS A 34 11.722 -4.882 1.061 1.00 31.35 H new ATOM 0 HB2 HIS A 34 12.767 -5.768 -1.134 1.00 4.33 H new ATOM 0 HB3 HIS A 34 14.101 -4.679 -0.808 1.00 4.33 H new ATOM 0 HD2 HIS A 34 15.820 -6.873 -0.329 1.00 24.12 H new ATOM 0 HE1 HIS A 34 13.893 -8.137 3.232 1.00 33.41 H new ATOM 0 HE2 HIS A 34 15.950 -8.426 1.762 1.00 43.41 H new ATOM 499 N CYS A 35 13.411 -3.645 2.468 1.00 51.32 N ATOM 500 CA CYS A 35 14.161 -2.771 3.362 1.00 64.14 C ATOM 501 C CYS A 35 15.624 -3.198 3.438 1.00 24.42 C ATOM 502 O CYS A 35 15.929 -4.360 3.708 1.00 63.40 O ATOM 503 CB CYS A 35 13.541 -2.783 4.760 1.00 22.42 C ATOM 504 SG CYS A 35 12.010 -1.808 4.903 1.00 54.50 S ATOM 0 H CYS A 35 13.112 -4.524 2.890 1.00 51.32 H new ATOM 0 HA CYS A 35 14.117 -1.758 2.962 1.00 64.14 H new ATOM 0 HB2 CYS A 35 13.330 -3.814 5.043 1.00 22.42 H new ATOM 0 HB3 CYS A 35 14.271 -2.400 5.473 1.00 22.42 H new ATOM 509 N TYR A 36 16.525 -2.251 3.199 1.00 34.43 N ATOM 510 CA TYR A 36 17.955 -2.529 3.239 1.00 63.41 C ATOM 511 C TYR A 36 18.575 -2.013 4.534 1.00 60.30 C ATOM 512 O TYR A 36 19.531 -2.591 5.049 1.00 13.23 O ATOM 513 CB TYR A 36 18.654 -1.892 2.037 1.00 54.53 C ATOM 514 CG TYR A 36 18.027 -2.255 0.710 1.00 52.44 C ATOM 515 CD1 TYR A 36 16.896 -1.592 0.248 1.00 3.21 C ATOM 516 CD2 TYR A 36 18.566 -3.260 -0.084 1.00 30.15 C ATOM 517 CE1 TYR A 36 16.320 -1.921 -0.963 1.00 50.14 C ATOM 518 CE2 TYR A 36 17.997 -3.595 -1.297 1.00 42.12 C ATOM 519 CZ TYR A 36 16.874 -2.923 -1.732 1.00 41.15 C ATOM 520 OH TYR A 36 16.304 -3.253 -2.941 1.00 11.34 O ATOM 0 H TYR A 36 16.290 -1.284 2.976 1.00 34.43 H new ATOM 0 HA TYR A 36 18.090 -3.610 3.198 1.00 63.41 H new ATOM 0 HB2 TYR A 36 18.640 -0.808 2.152 1.00 54.53 H new ATOM 0 HB3 TYR A 36 19.700 -2.198 2.031 1.00 54.53 H new ATOM 0 HD1 TYR A 36 16.460 -0.806 0.847 1.00 3.21 H new ATOM 0 HD2 TYR A 36 19.445 -3.788 0.253 1.00 30.15 H new ATOM 0 HE1 TYR A 36 15.440 -1.397 -1.306 1.00 50.14 H new ATOM 0 HE2 TYR A 36 18.429 -4.379 -1.901 1.00 42.12 H new ATOM 0 HH TYR A 36 15.522 -2.685 -3.100 1.00 11.34 H new